CID 91972012

Alrizomadlin

Structural Information

Molecular Formula
C34H38Cl2FN3O4
SMILES
CCN1[C@H]([C@@H]([C@]2(C13CCCCC3)C4=C(C=C(C=C4)Cl)NC2=O)C5=C(C(=CC=C5)Cl)F)C(=O)NC67CCC(CC6)(CC7)C(=O)O
InChI
InChI=1S/C34H38Cl2FN3O4/c1-2-40-27(28(41)39-32-16-13-31(14-17-32,15-18-32)30(43)44)25(21-7-6-8-23(36)26(21)37)34(33(40)11-4-3-5-12-33)22-10-9-20(35)19-24(22)38-29(34)42/h6-10,19,25,27H,2-5,11-18H2,1H3,(H,38,42)(H,39,41)(H,43,44)/t25-,27+,31?,32?,34+/m0/s1
InChIKey
YJCZPJQGFSSFOL-MNZPCBJKSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

463
Patents

641.22235 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.22963 232.4
[M+Na]+ 664.21157 239.4
[M+NH4]+ 659.25617 243.9
[M+K]+ 680.18551 228.6
[M-H]- 640.21507 232.5
[M+Na-2H]- 662.19702 231.9
[M]+ 641.22180 234.1
[M]- 641.22290 234.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe